Chemoinformaics analysis of Vinyl benzoate
Molecular Weight | 148.161 | nRot | 2 |
Heavy Atom Molecular Weight | 140.097 | nRig | 8 |
Exact Molecular Weight | 148.052 | nRing | 1 |
Solubility: LogS | -2.585 | nHRing | 0 |
Solubility: LogP | 2.465 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 21.9683 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.473 |
Synth | 1.891 |
Natural Product Likeliness | 0.255 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.432 |
MDCK | 0.0000313 |
BBB | 0.985 |
PPB | 0.65493 |
VDSS | 1.839 |
FU | 0.491528 |
CYP1A2-inh | 0.895 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0.577 |
CYP2c19-sub | 0.117 |
CYP2c9-inh | 0.242 |
CYP2c9-sub | 0.321 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.191 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.22 |
CL | 8.701 |
T12 | 0.883 |
hERG | 0.012 |
Ames | 0.004 |
ROA | 0.013 |
SkinSen | 0.928 |
Carcinogencity | 0.768 |
EI | 0.99 |
Respiratory | 0.479 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.869723 |